GENERAL INFO
| Title: | /Ethyl_Optimizations Ethanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330429 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C2H6O |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.091863 |
| C1 | H2 | 1.092226 |
| C1 | H3 | 1.091879 |
| C1 | C5 | 1.507731 |
| C5 | H7 | 1.099449 |
| C5 | H6 | 1.099469 |
| C5 | O8 | 1.415300 |
| O8 | H9 | 0.959530 |
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.544397 | 1.899756 | 0.355359 |
| y | -5.359219 | 5.140977 | -0.218242 |
| z | 41.679493 | -41.223435 | 0.456058 |
| μ [Debye] | 1.5707 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17.098782 | -32.170427 | -15.071646 |
| yy | 83.956413 | -98.450375 | -14.493962 |
| zz | 116.433059 | -128.350569 | -11.917510 |
| xy | -0.148762 | 0.941467 | 0.792705 |
| xz | 6.757576 | -5.811639 | 0.945937 |
| yz | 31.909696 | -30.730823 | 1.178874 |
| 1/3 trace | -13.827706 |
| Anisotropy | 4.147164 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 13 |
| Occupied orbitals beta | 13 |
| Secondary orbitals alpha | 116 |
| Secondary orbitals beta | 116 |
| Number of basis functions | 129 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -154.9229776399 | Eh |
| D3 Dispersion correction | -0.001853024 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.000 | (expected value: 0.000) |
IR spectrum
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